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119795-57-2 molecular structure
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1-chloro-4-(3-iodopropoxy)benzene

ChemBase ID: 84740
Molecular Formular: C9H10ClIO
Molecular Mass: 296.53257
Monoisotopic Mass: 295.94649062
SMILES and InChIs

SMILES:
Clc1ccc(cc1)OCCCI
Canonical SMILES:
ICCCOc1ccc(cc1)Cl
InChI:
InChI=1S/C9H10ClIO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7H2
InChIKey:
HVVWUBWHLIPSCS-UHFFFAOYSA-N

Cite this record

CBID:84740 http://www.chembase.cn/molecule-84740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(3-iodopropoxy)benzene
IUPAC Traditional name
1-chloro-4-(3-iodopropoxy)benzene
Synonyms
1-chloro-4-(3-iodopropoxy)benzene
CAS Number
119795-57-2
MDL Number
MFCD01764552
PubChem SID
162071856
PubChem CID
2794890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7598417  LogD (pH = 7.4) 3.7598417 
Log P 3.7598417  Molar Refractivity 59.7669 cm3
Polarizability 23.437553 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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